[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate

C21H24F3N3O6S — CID 54423329

IUPAC[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
SMILESCCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H24F3N3O6S/c1-6-7-10-26-20(33-34(31,32)21(22,23)24)16(11-25-26)19(28)15-8-9-17(27(29)30)18(14(15)5)13(4)12(2)3/h8-9,11H,6-7,10H2,1-5H3
InChIKeyWCIKQJAKLOPFJT-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.17
Rot. Bonds9

About [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate

[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate (PubChem CID 54423329) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
PubChem CID54423329
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC Name[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate
SMILESCCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H24F3N3O6S/c1-6-7-10-26-20(33-34(31,32)21(22,23)24)16(11-25-26)19(28)15-8-9-17(27(29)30)18(14(15)5)13(4)12(2)3/h8-9,11H,6-7,10H2,1-5H3
InChIKeyWCIKQJAKLOPFJT-UHFFFAOYSA-N
XLogP5.17
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate (CID 54423329) is [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate is CCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
The InChIKey is WCIKQJAKLOPFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-6-7-10-26-20(33-34(31,32)21(22,23)24)16(11-25-26)19(28)15-8-9-17(27(29)30)18(14(15)5)13(4)12(2)3/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate?
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate has a molecular weight of 503.50 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54423329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).